We recently published a high quality validation set for testing conformer generators,
consisting of structures from both the PDB and the CSD (Hawkins, PCD et al. J. Chem. Inf …

Conformer generation has important implications in cheminformatics, particularly in
computational drug discovery where the quality of conformer generation software may affect …

Here, we present the algorithm and validation for OMEGA, a systematic, knowledge-based
conformer generator. The algorithm consists of three phases: assembly of an initial 3D …

We assess and compare the performance of eight commercial conformer ensemble
generators (ConfGen, ConfGenX, cxcalc, iCon, MOE LowModeMD, MOE Stochastic, MOE …

Small organic molecules are often flexible, ie, they can adopt a variety of low-energy
conformations in solution that exist in equilibrium with each other. Two main search …

Computer-aided drug design methods such as docking, pharmacophore searching, 3D
database searching, and the creation of 3D-QSAR models need conformational ensembles …

A highly efficient conformer search algorithm based on a divide-and-conquer and recursive
conformer build-up approach is presented in this paper. This approach is combined with …

Background Many computational chemistry analyses require the generation of conformers,
either on-the-fly, or in advance. We present Confab, an open source command-line …

In continuation of our studies to evaluate the ability of various conformer generators to
produce bioactive conformations, we present the extension of our work on the analysis of …

The conformer generator ETKDG is a stochastic search method that utilizes distance
geometry together with knowledge derived from experimental crystal structures. It has been …